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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1965 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-07-24 20:46:29 +00:00
parent 0c081ffa4b
commit 192008e7c7
17 changed files with 1987 additions and 9 deletions
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55
src/set.cpp
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@ -33,13 +33,17 @@ using namespace LAMMPS_NS;
enum{ATOM,GROUP,REGION};
enum{TYPE,TYPE_FRACTION,MOLECULE,
X,Y,Z,VX,VY,VZ,CHARGE,
DIPOLE,DIPOLE_RANDOM,QUAT,QUAT_RANDOM,
BOND,ANGLE,DIHEDRAL,IMPROPER};
X,Y,Z,VX,VY,VZ,CHARGE,
DIPOLE,DIPOLE_RANDOM,QUAT,QUAT_RANDOM,
DIAMETER,DENSITY,VOLUME,
BOND,ANGLE,DIHEDRAL,IMPROPER};
/* ---------------------------------------------------------------------- */
Set::Set(LAMMPS *lmp) : Pointers(lmp) {}
Set::Set(LAMMPS *lmp) : Pointers(lmp)
{
PI = 4.0*atan(1.0);
}
/* ---------------------------------------------------------------------- */
@ -171,6 +175,29 @@ void Set::command(int narg, char **arg)
if (ivalue <= 0) error->all("Invalid random number seed in set command");
setrandom(QUAT_RANDOM);
iarg += 2;
} else if (strcmp(arg[iarg],"diameter") == 0) {
if (iarg+2 > narg) error->all("Illegal set command");
dvalue = atof(arg[iarg+1]);
if (!atom->radius_flag)
error->all("Cannot set this attribute for this atom style");
set(DIAMETER);
iarg += 2;
} else if (strcmp(arg[iarg],"density") == 0) {
if (iarg+2 > narg) error->all("Illegal set command");
dvalue = atof(arg[iarg+1]);
/*
if (!atom->density_flag)
error->all("Cannot set this attribute for this atom style");
*/
set(DENSITY);
iarg += 2;
} else if (strcmp(arg[iarg],"volume") == 0) {
if (iarg+2 > narg) error->all("Illegal set command");
dvalue = atof(arg[iarg+1]);
if (!atom->vfrac_flag)
error->all("Cannot set this attribute for this atom style");
set(VOLUME);
iarg += 2;
} else if (strcmp(arg[iarg],"bond") == 0) {
if (iarg+2 > narg) error->all("Illegal set command");
ivalue = atoi(arg[iarg+1]);
@ -291,6 +318,26 @@ void Set::set(int keyword)
else if (keyword == VY) atom->v[i][1] = dvalue;
else if (keyword == VZ) atom->v[i][2] = dvalue;
else if (keyword == CHARGE) atom->q[i] = dvalue;
else if (keyword == DIAMETER) {
atom->radius[i] = 0.5 * dvalue;
if (domain->dimension == 3)
atom->rmass[i] = 4.0*PI/3.0 *
atom->radius[i]*atom->radius[i]*atom->radius[i] * atom->density[i];
else
atom->rmass[i] = PI *
atom->radius[i]*atom->radius[i] * atom->density[i];
} else if (keyword == DENSITY) {
atom->rmass[i] = dvalue;
/*
atom->density[i] = dvalue;
if (domain->dimension == 3)
atom->rmass[i] = 4.0*PI/3.0 *
atom->radius[i]*atom->radius[i]*atom->radius[i] * atom->density[i];
else
atom->rmass[i] = PI *
atom->radius[i]*atom->radius[i] * atom->density[i];
*/
} else if (keyword == VOLUME) atom->vfrac[i] = dvalue;
else if (keyword == DIPOLE) {
if (atom->dipole[atom->type[i]] > 0.0) {